ChemSpider 2D Image | Secomanoalide | C25H36O5

Secomanoalide

  • Molecular FormulaC25H36O5
  • Average mass416.550 Da
  • Monoisotopic mass416.256287 Da
  • ChemSpider ID4533833

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2E,5E)-2-[3-Hydroxy-3-(2-hydroxy-5-oxo-2,5-dihydro-3-furanyl)propyliden]-6-methyl-8-(2,6,6-trimethyl-1-cyclohexen-1-yl)-5-octenal [German] [ACD/IUPAC Name]
(2E,5E)-2-[3-Hydroxy-3-(2-hydroxy-5-oxo-2,5-dihydro-3-furanyl)propylidene]-6-methyl-8-(2,6,6-trimethyl-1-cyclohexen-1-yl)-5-octenal [ACD/IUPAC Name]
(2E,5E)-2-[3-Hydroxy-3-(2-hydroxy-5-oxo-2,5-dihydro-3-furanyl)propylidène]-6-méthyl-8-(2,6,6-triméthyl-1-cyclohexén-1-yl)-5-octénal [French] [ACD/IUPAC Name]
5-Octenal, 2-[3-(2,5-dihydro-2-hydroxy-5-oxo-3-furanyl)-3-hydroxypropylidene]-6-methyl-8-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E,5E)- [ACD/Index Name]
Secomanoalide
(2E,5E)-2-[3-HYDROXY-3-(2-HYDROXY-5-OXO-2H-FURAN-3-YL)PROPYLIDENE]-6-METHYL-8-(2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)OCT-5-ENAL
5-Octenal, 2-(3-(2,5-dihydro-2-hydroxy-5-oxo-3-furanyl)-3-hydroxypropylidene)-6-methyl-8-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
80388-50-7 [RN]
seco-manoalide

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC622263 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 623.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.9±6.0 kJ/mol
Flash Point: 207.5±25.0 °C
Index of Refraction: 1.537
Molar Refractivity: 117.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.72
ACD/LogD (pH 5.5): 4.80
ACD/BCF (pH 5.5): 2598.71
ACD/KOC (pH 5.5): 9679.96
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2588.90
ACD/KOC (pH 7.4): 9643.43
Polar Surface Area: 84 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 377.0±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-015  (Modified Grain method)
    Subcooled liquid VP: 4.19E-013 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01122
       log Kow used: 6.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.359 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aldehydes
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.28E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.184E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.25  (KowWin est)
  Log Kaw used:  -9.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1416
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5490  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7778  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9061
   Biowin6 (MITI Non-Linear Model):   0.7085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1665
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.59E-011 Pa (4.19E-013 mm Hg)
  Log Koa (Koawin est  ): 15.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37E+004 
       Octanol/air (Koa) model:  1.7E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 299.6492 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.700 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   140.301743 E-17 cm3/molecule-sec
      Half-Life =     0.008 Days (at 7E11 mol/cm3)
      Half-Life =     11.762 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  192.6
      Log Koc:  2.285 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.109 (BCF = 1.284e+004)
       log Kow used: 6.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.28E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.903E+008  hours   (7.928E+006 days)
    Half-Life from Model Lake : 2.076E+009  hours   (8.649E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.97  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.20  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00284         0.16         1000       
   Water     3.22            900          1000       
   Soil      32.6            1.8e+003     1000       
   Sediment  64.2            8.1e+003     0          
     Persistence Time: 2.67e+003 hr

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